MMsINC Database Search


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MMsINC code: MMs00106985

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2ncccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O3/c1-12-6-4-10-19-16(12)20-15(22)9-5-11-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-4,6-8,10H,5,9,11H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7943 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.22844	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0422321	Sterimol/B1: 2.24043	Sterimol/B2: 3.99643	Sterimol/B3: 3.99867
Sterimol/B4: 6.61079	Sterimol/L: 18.4303

Surface and Volume Properties
Accessible surface: 591.439	Positive charged surface: 365.81	Negative charged surface: 225.628	Volume: 306.125
Hydrophobic surface: 463.196	Hydrophilic surface: 128.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.